2-[2-(prop-2-enoylamino)ethoxy]ethyl 3-oxobutanoate

C11H17NO5 — CID 22723846

IUPAC2-[2-(prop-2-enoylamino)ethoxy]ethyl 3-oxobutanoate
SMILESC=CC(=O)NCCOCCOC(=O)CC(C)=O
InChIInChI=1S/C11H17NO5/c1-3-10(14)12-4-5-16-6-7-17-11(15)8-9(2)13/h3H,1,4-8H2,2H3,(H,12,14)
InChIKeyREIAETDXSWRCRG-UHFFFAOYSA-N
MW243.26 g/mol
LogP-0.17
Rot. Bonds9

About 2-[2-(prop-2-enoylamino)ethoxy]ethyl 3-oxobutanoate

2-[2-(prop-2-enoylamino)ethoxy]ethyl 3-oxobutanoate (PubChem CID 22723846) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is 2-[2-(prop-2-enoylamino)ethoxy]ethyl 3-oxobutanoate.

Molecular Properties

Compound Name2-[2-(prop-2-enoylamino)ethoxy]ethyl 3-oxobutanoate
PubChem CID22723846
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name2-[2-(prop-2-enoylamino)ethoxy]ethyl 3-oxobutanoate
SMILESC=CC(=O)NCCOCCOC(=O)CC(C)=O
InChIInChI=1S/C11H17NO5/c1-3-10(14)12-4-5-16-6-7-17-11(15)8-9(2)13/h3H,1,4-8H2,2H3,(H,12,14)
InChIKeyREIAETDXSWRCRG-UHFFFAOYSA-N
XLogP-0.17
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(prop-2-enoylamino)ethoxy]ethyl 3-oxobutanoate?
The IUPAC name of 2-[2-(prop-2-enoylamino)ethoxy]ethyl 3-oxobutanoate (CID 22723846) is 2-[2-(prop-2-enoylamino)ethoxy]ethyl 3-oxobutanoate.
What is the SMILES notation for 2-[2-(prop-2-enoylamino)ethoxy]ethyl 3-oxobutanoate?
The canonical SMILES for 2-[2-(prop-2-enoylamino)ethoxy]ethyl 3-oxobutanoate is C=CC(=O)NCCOCCOC(=O)CC(C)=O.
What is the InChIKey of 2-[2-(prop-2-enoylamino)ethoxy]ethyl 3-oxobutanoate?
The InChIKey is REIAETDXSWRCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5/c1-3-10(14)12-4-5-16-6-7-17-11(15)8-9(2)13/h3H,1,4-8H2,2H3,(H,12,14).
What are the key properties of 2-[2-(prop-2-enoylamino)ethoxy]ethyl 3-oxobutanoate?
2-[2-(prop-2-enoylamino)ethoxy]ethyl 3-oxobutanoate has a molecular weight of 243.26 g/mol, XLogP of -0.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(prop-2-enoylamino)ethoxy]ethyl 3-oxobutanoate is sourced from PubChem (CID 22723846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).